REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rby_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 R N 0.940 121.456 120.500 0.026 0.000 2.254 2 R HA 0.580 4.920 4.340 -0.000 0.000 0.318 2 R C -0.820 175.486 176.300 0.011 0.000 1.031 2 R CA -0.478 55.638 56.100 0.026 0.000 0.905 2 R CB 1.576 31.911 30.300 0.057 0.000 1.050 2 R HN 0.415 nan 8.270 nan 0.000 0.456 3 V N 2.234 122.129 119.914 -0.030 0.000 2.555 3 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 3 V C 0.001 176.021 176.094 -0.122 0.000 1.038 3 V CA -0.916 61.339 62.300 -0.076 0.000 0.887 3 V CB 1.748 33.511 31.823 -0.100 0.000 0.991 3 V HN 0.905 nan 8.190 nan 0.000 0.434 4 A N 4.212 126.931 122.820 -0.168 0.000 2.312 4 A HA 0.863 5.183 4.320 -0.000 0.000 0.326 4 A C -0.718 176.732 177.584 -0.223 0.000 1.172 4 A CA -0.527 51.376 52.037 -0.224 0.000 0.821 4 A CB 1.376 20.209 19.000 -0.279 0.000 1.166 4 A HN 0.708 nan 8.150 nan 0.000 0.493 5 V N 3.410 123.195 119.914 -0.216 0.000 2.444 5 V HA 0.368 4.487 4.120 -0.000 0.000 0.294 5 V C -0.343 175.631 176.094 -0.200 0.000 1.022 5 V CA -0.310 61.877 62.300 -0.188 0.000 0.850 5 V CB 1.214 32.943 31.823 -0.157 0.000 0.992 5 V HN 0.750 nan 8.190 nan 0.000 0.426 6 L N 6.558 127.635 121.223 -0.244 0.000 2.309 6 L HA 0.747 5.087 4.340 -0.000 0.000 0.282 6 L C -0.243 176.599 176.870 -0.048 0.000 1.036 6 L CA -0.480 54.160 54.840 -0.333 0.000 0.806 6 L CB 1.442 42.934 42.059 -0.945 0.000 1.220 6 L HN 0.685 nan 8.230 nan 0.000 0.429 7 I N -1.290 119.366 120.570 0.142 0.000 3.191 7 I HA 0.571 4.741 4.170 -0.000 0.000 0.313 7 I C -0.153 176.163 176.117 0.332 0.000 1.193 7 I CA -0.579 60.862 61.300 0.235 0.000 0.968 7 I CB 2.472 40.537 38.000 0.110 0.000 1.262 7 I HN 0.407 nan 8.210 nan 0.000 0.456 8 S N 0.541 116.361 115.700 0.200 0.000 2.817 8 S HA 0.578 5.048 4.470 -0.000 0.000 0.262 8 S C 0.218 174.861 174.600 0.071 0.000 1.051 8 S CA 0.114 58.383 58.200 0.114 0.000 1.185 8 S CB 1.065 64.264 63.200 -0.001 0.000 1.152 8 S HN 1.094 nan 8.310 nan 0.000 0.653 9 G N 1.019 109.864 108.800 0.075 0.000 3.111 9 G HA2 0.299 4.259 3.960 -0.000 0.000 0.158 9 G HA3 0.299 4.259 3.960 -0.000 0.000 0.158 9 G C 0.520 175.451 174.900 0.051 0.000 1.161 9 G CA 0.389 45.522 45.100 0.053 0.000 1.025 9 G HN -0.003 nan 8.290 nan 0.000 0.619 10 T N 0.602 115.184 114.554 0.048 0.000 2.653 10 T HA 0.123 4.473 4.350 -0.000 0.000 0.268 10 T C 1.908 176.634 174.700 0.043 0.000 1.035 10 T CA 2.965 65.091 62.100 0.043 0.000 1.154 10 T CB -0.782 68.115 68.868 0.049 0.000 0.862 10 T HN 2.188 nan 8.240 nan 0.000 0.441 11 G N 0.652 109.487 108.800 0.058 0.000 2.149 11 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.235 11 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.235 11 G C 1.124 176.043 174.900 0.032 0.000 1.018 11 G CA 1.176 46.304 45.100 0.047 0.000 0.728 11 G HN 0.791 nan 8.290 nan 0.000 0.508 12 S N -0.250 115.490 115.700 0.068 0.000 2.382 12 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 12 S C 1.987 176.554 174.600 -0.056 0.000 1.027 12 S CA 1.578 59.802 58.200 0.040 0.000 0.991 12 S CB -0.247 63.080 63.200 0.211 0.000 0.823 12 S HN 0.519 nan 8.310 nan 0.000 0.469 13 N N 1.680 120.470 118.700 0.150 0.000 2.142 13 N HA 0.012 4.752 4.740 -0.000 0.000 0.186 13 N C 1.859 177.370 175.510 0.003 0.000 1.023 13 N CA 1.235 54.389 53.050 0.175 0.000 0.852 13 N CB -0.581 38.129 38.487 0.372 0.000 0.998 13 N HN 0.372 nan 8.380 nan 0.000 0.424 14 L N 1.455 122.674 121.223 -0.007 0.000 2.021 14 L HA -0.302 4.038 4.340 -0.000 0.000 0.215 14 L C 2.503 179.309 176.870 -0.106 0.000 1.074 14 L CA 1.759 56.556 54.840 -0.071 0.000 0.760 14 L CB -0.257 41.777 42.059 -0.043 0.000 0.889 14 L HN 0.189 nan 8.230 nan 0.000 0.433 15 Q N -0.455 119.278 119.800 -0.113 0.000 2.084 15 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 15 Q C 2.086 177.992 176.000 -0.157 0.000 0.978 15 Q CA 2.175 57.900 55.803 -0.130 0.000 0.844 15 Q CB -0.237 28.421 28.738 -0.135 0.000 0.898 15 Q HN 0.590 nan 8.270 nan 0.000 0.426 16 A N -0.053 122.635 122.820 -0.221 0.000 1.933 16 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 16 A C 2.059 179.570 177.584 -0.123 0.000 1.175 16 A CA 1.334 53.264 52.037 -0.179 0.000 0.628 16 A CB -0.732 18.153 19.000 -0.192 0.000 0.814 16 A HN 0.445 nan 8.150 nan 0.000 0.444 17 L N -0.643 120.488 121.223 -0.153 0.000 2.017 17 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 17 L C 2.497 179.283 176.870 -0.140 0.000 1.073 17 L CA 1.315 56.042 54.840 -0.188 0.000 0.745 17 L CB -0.582 41.303 42.059 -0.291 0.000 0.894 17 L HN 0.368 nan 8.230 nan 0.000 0.432 18 I N 0.045 120.541 120.570 -0.122 0.000 2.127 18 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 18 I C 2.207 178.279 176.117 -0.075 0.000 1.075 18 I CA 1.473 62.717 61.300 -0.093 0.000 1.334 18 I CB -0.468 37.483 38.000 -0.082 0.000 1.040 18 I HN 0.299 nan 8.210 nan 0.000 0.405 19 D N 0.091 120.447 120.400 -0.073 0.000 2.123 19 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 19 D C 2.262 178.534 176.300 -0.047 0.000 0.992 19 D CA 1.646 55.613 54.000 -0.055 0.000 0.833 19 D CB -0.453 40.314 40.800 -0.055 0.000 0.954 19 D HN 0.208 nan 8.370 nan 0.000 0.455 20 S N -0.005 115.662 115.700 -0.055 0.000 2.368 20 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 20 S C 1.981 176.553 174.600 -0.047 0.000 1.030 20 S CA 2.095 60.268 58.200 -0.045 0.000 0.999 20 S CB -0.468 62.702 63.200 -0.049 0.000 0.844 20 S HN 0.443 nan 8.310 nan 0.000 0.459 21 T N -0.965 113.553 114.554 -0.061 0.000 3.072 21 T HA 0.130 4.480 4.350 -0.000 0.000 0.266 21 T C 1.477 176.153 174.700 -0.040 0.000 1.127 21 T CA 0.461 62.528 62.100 -0.055 0.000 1.107 21 T CB -0.315 68.511 68.868 -0.069 0.000 0.910 21 T HN 0.401 nan 8.240 nan 0.000 0.513 22 R N 0.574 121.053 120.500 -0.036 0.000 2.393 22 R HA 0.244 4.584 4.340 -0.000 0.000 0.244 22 R C 0.111 176.400 176.300 -0.020 0.000 0.920 22 R CA -0.218 55.866 56.100 -0.027 0.000 1.076 22 R CB 0.358 30.642 30.300 -0.027 0.000 1.119 22 R HN 0.399 nan 8.270 nan 0.000 0.524 23 E N 2.229 122.417 120.200 -0.020 0.000 2.390 23 E HA 0.113 4.463 4.350 -0.000 0.000 0.261 23 E C -2.128 174.466 176.600 -0.010 0.000 1.076 23 E CA -1.921 54.471 56.400 -0.013 0.000 0.905 23 E CB 0.358 30.052 29.700 -0.011 0.000 0.984 23 E HN 0.006 nan 8.360 nan 0.000 0.427 24 P HA 0.036 nan 4.420 nan 0.000 0.269 24 P C -0.633 176.666 177.300 -0.003 0.000 1.215 24 P CA 0.076 63.174 63.100 -0.004 0.000 0.780 24 P CB 0.270 31.969 31.700 -0.002 0.000 0.898 25 N N -2.277 116.421 118.700 -0.003 0.000 2.800 25 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 25 N C -0.057 175.450 175.510 -0.005 0.000 1.078 25 N CA 0.443 53.492 53.050 -0.002 0.000 0.804 25 N CB -1.828 36.661 38.487 0.002 0.000 1.135 25 N HN 0.497 nan 8.380 nan 0.000 0.565 26 S N -0.439 115.255 115.700 -0.010 0.000 2.549 26 S HA 0.301 4.771 4.470 -0.000 0.000 0.283 26 S C 1.093 175.684 174.600 -0.016 0.000 1.320 26 S CA -0.200 57.991 58.200 -0.016 0.000 1.058 26 S CB 0.917 64.103 63.200 -0.023 0.000 0.882 26 S HN 0.264 nan 8.310 nan 0.000 0.498 27 S N 3.004 118.693 115.700 -0.019 0.000 2.556 27 S HA 0.451 4.921 4.470 -0.000 0.000 0.216 27 S C 0.226 174.813 174.600 -0.020 0.000 0.970 27 S CA 0.030 58.220 58.200 -0.017 0.000 0.912 27 S CB 0.148 63.337 63.200 -0.017 0.000 0.790 27 S HN 0.869 nan 8.310 nan 0.000 0.504 28 A N 1.855 124.658 122.820 -0.029 0.000 2.498 28 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 28 A C -1.037 176.525 177.584 -0.037 0.000 1.075 28 A CA -0.952 51.064 52.037 -0.036 0.000 0.714 28 A CB 1.264 20.231 19.000 -0.055 0.000 1.299 28 A HN 0.315 nan 8.150 nan 0.000 0.407 29 Q N 1.086 120.866 119.800 -0.034 0.000 2.347 29 Q HA 0.717 5.057 4.340 -0.000 0.000 0.271 29 Q C -1.455 174.516 176.000 -0.048 0.000 1.064 29 Q CA -0.623 55.159 55.803 -0.035 0.000 0.800 29 Q CB 1.874 30.603 28.738 -0.015 0.000 1.304 29 Q HN 0.563 nan 8.270 nan 0.000 0.438 30 I N 2.771 123.303 120.570 -0.065 0.000 2.379 30 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 30 I C 0.104 176.179 176.117 -0.071 0.000 1.063 30 I CA -0.021 61.227 61.300 -0.086 0.000 1.351 30 I CB 0.671 38.606 38.000 -0.109 0.000 1.410 30 I HN 0.732 nan 8.210 nan 0.000 0.505 31 D N 5.624 125.978 120.400 -0.077 0.000 2.423 31 D HA 0.245 4.885 4.640 -0.000 0.000 0.212 31 D C 0.028 176.193 176.300 -0.225 0.000 1.060 31 D CA 0.657 54.628 54.000 -0.048 0.000 0.872 31 D CB 1.304 42.146 40.800 0.070 0.000 1.012 31 D HN 0.301 nan 8.370 nan 0.000 0.503 32 I N 0.322 120.695 120.570 -0.329 0.000 2.841 32 I HA 0.208 4.378 4.170 -0.000 0.000 0.298 32 I C -1.896 174.030 176.117 -0.318 0.000 1.304 32 I CA -0.815 60.180 61.300 -0.507 0.000 1.019 32 I CB 2.503 39.931 38.000 -0.953 0.000 1.282 32 I HN -0.386 nan 8.210 nan 0.000 0.432 33 V N 7.625 127.381 119.914 -0.264 0.000 2.444 33 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 33 V C -0.300 175.698 176.094 -0.161 0.000 1.022 33 V CA -0.440 61.751 62.300 -0.182 0.000 0.850 33 V CB 1.552 33.302 31.823 -0.121 0.000 0.992 33 V HN 0.478 nan 8.190 nan 0.000 0.426 34 I N 3.543 124.019 120.570 -0.157 0.000 2.404 34 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 34 I C 0.110 176.217 176.117 -0.016 0.000 0.992 34 I CA -0.123 61.111 61.300 -0.109 0.000 1.149 34 I CB 2.017 39.911 38.000 -0.177 0.000 1.315 34 I HN 0.599 nan 8.210 nan 0.000 0.446 35 S N 3.314 119.053 115.700 0.067 0.000 2.503 35 S HA 0.291 4.761 4.470 -0.000 0.000 0.301 35 S C 0.550 175.304 174.600 0.257 0.000 1.087 35 S CA -0.800 57.499 58.200 0.166 0.000 1.042 35 S CB 1.048 64.318 63.200 0.117 0.000 1.043 35 S HN 0.773 nan 8.310 nan 0.000 0.489 36 N N 2.896 121.820 118.700 0.373 0.000 2.398 36 N HA 0.138 4.878 4.740 -0.000 0.000 0.188 36 N C -0.210 175.450 175.510 0.250 0.000 1.122 36 N CA 0.101 53.388 53.050 0.395 0.000 0.866 36 N CB 0.168 38.891 38.487 0.393 0.000 0.970 36 N HN 0.284 nan 8.380 nan 0.000 0.462 37 K N 0.362 120.866 120.400 0.173 0.000 2.468 37 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 37 K C -1.115 175.534 176.600 0.082 0.000 0.932 37 K CA -0.872 55.480 56.287 0.108 0.000 0.794 37 K CB 2.355 34.906 32.500 0.084 0.000 1.241 37 K HN 0.119 nan 8.250 nan 0.000 0.428 38 A N 1.208 124.063 122.820 0.058 0.000 2.366 38 A HA 0.521 4.841 4.320 -0.000 0.000 0.249 38 A C 0.714 178.319 177.584 0.034 0.000 1.084 38 A CA 0.730 52.794 52.037 0.044 0.000 0.794 38 A CB -0.021 18.998 19.000 0.032 0.000 1.034 38 A HN 1.149 nan 8.150 nan 0.000 0.491 39 A N -0.519 122.319 122.820 0.029 0.000 2.872 39 A HA -0.005 4.315 4.320 -0.000 0.000 0.273 39 A C 0.538 178.136 177.584 0.024 0.000 1.442 39 A CA 0.875 52.925 52.037 0.022 0.000 0.801 39 A CB -2.837 16.173 19.000 0.017 0.000 1.031 39 A HN 2.381 nan 8.150 nan 0.000 0.582 40 V N -4.043 115.889 119.914 0.030 0.000 2.617 40 V HA 0.850 4.970 4.120 -0.000 0.000 0.298 40 V C 1.444 177.553 176.094 0.025 0.000 1.048 40 V CA 0.050 62.368 62.300 0.031 0.000 0.964 40 V CB 1.192 33.041 31.823 0.043 0.000 1.004 40 V HN 1.612 nan 8.190 nan 0.000 0.466 41 A N 3.018 125.852 122.820 0.023 0.000 2.019 41 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 41 A C 2.112 179.705 177.584 0.014 0.000 1.164 41 A CA 1.855 53.902 52.037 0.017 0.000 0.644 41 A CB -1.208 17.802 19.000 0.016 0.000 0.805 41 A HN 1.496 nan 8.150 nan 0.000 0.449 42 G N -0.019 108.793 108.800 0.021 0.000 2.450 42 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 42 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 42 G C 1.503 176.405 174.900 0.003 0.000 1.130 42 G CA 1.067 46.175 45.100 0.014 0.000 0.760 42 G HN 0.466 nan 8.290 nan 0.000 0.557 43 L N 0.466 121.694 121.223 0.009 0.000 2.056 43 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 43 L C 2.537 179.405 176.870 -0.003 0.000 1.078 43 L CA 1.222 56.063 54.840 0.002 0.000 0.749 43 L CB -0.357 41.710 42.059 0.013 0.000 0.901 43 L HN 0.116 nan 8.230 nan 0.000 0.433 44 D N 0.314 120.715 120.400 0.000 0.000 2.117 44 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 44 D C 2.135 178.430 176.300 -0.009 0.000 0.987 44 D CA 1.161 55.160 54.000 -0.002 0.000 0.829 44 D CB -0.094 40.707 40.800 0.001 0.000 0.961 44 D HN 0.320 nan 8.370 nan 0.000 0.460 45 K N 0.909 121.302 120.400 -0.011 0.000 2.063 45 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 45 K C 2.232 178.815 176.600 -0.028 0.000 1.048 45 K CA 1.225 57.500 56.287 -0.020 0.000 0.928 45 K CB -0.120 32.367 32.500 -0.023 0.000 0.713 45 K HN 0.025 nan 8.250 nan 0.000 0.442 46 A N 1.739 124.541 122.820 -0.030 0.000 1.902 46 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 46 A C 1.916 179.481 177.584 -0.032 0.000 1.181 46 A CA 1.598 53.611 52.037 -0.041 0.000 0.623 46 A CB -0.395 18.575 19.000 -0.050 0.000 0.818 46 A HN 0.318 nan 8.150 nan 0.000 0.443 47 E N -0.649 119.538 120.200 -0.021 0.000 2.150 47 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 47 E C 2.217 178.810 176.600 -0.011 0.000 0.985 47 E CA 0.830 57.222 56.400 -0.013 0.000 0.814 47 E CB -0.138 29.558 29.700 -0.006 0.000 0.752 47 E HN 0.520 nan 8.360 nan 0.000 0.466 48 R N 0.319 120.811 120.500 -0.013 0.000 2.189 48 R HA -0.004 4.336 4.340 -0.000 0.000 0.223 48 R C 1.929 178.220 176.300 -0.015 0.000 1.092 48 R CA 0.917 57.010 56.100 -0.012 0.000 0.989 48 R CB 0.006 30.299 30.300 -0.012 0.000 0.876 48 R HN 0.054 nan 8.270 nan 0.000 0.457 49 A N -0.155 122.652 122.820 -0.021 0.000 2.251 49 A HA 0.242 4.562 4.320 -0.000 0.000 0.209 49 A C 1.316 178.888 177.584 -0.019 0.000 1.187 49 A CA 0.638 52.660 52.037 -0.024 0.000 0.823 49 A CB 0.097 19.076 19.000 -0.035 0.000 0.846 49 A HN 0.385 nan 8.150 nan 0.000 0.486 50 G N -0.709 108.083 108.800 -0.014 0.000 2.137 50 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 50 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 50 G C -0.031 174.866 174.900 -0.006 0.000 1.002 50 G CA 0.303 45.400 45.100 -0.006 0.000 0.702 50 G HN 0.476 nan 8.290 nan 0.000 0.515 51 I N 1.312 121.870 120.570 -0.020 0.000 2.359 51 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 51 I C -1.884 174.209 176.117 -0.040 0.000 0.987 51 I CA -2.616 58.663 61.300 -0.034 0.000 1.225 51 I CB 1.763 39.726 38.000 -0.062 0.000 1.366 51 I HN -0.144 nan 8.210 nan 0.000 0.466 52 P HA 0.141 nan 4.420 nan 0.000 0.269 52 P C -0.653 176.577 177.300 -0.115 0.000 1.215 52 P CA -0.153 62.927 63.100 -0.034 0.000 0.780 52 P CB 0.556 32.282 31.700 0.043 0.000 0.898 53 T N -0.068 114.444 114.554 -0.069 0.000 2.906 53 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 53 T C -0.531 174.142 174.700 -0.046 0.000 1.061 53 T CA -1.054 60.999 62.100 -0.078 0.000 1.000 53 T CB 1.683 70.529 68.868 -0.037 0.000 1.103 53 T HN 0.169 nan 8.240 nan 0.000 0.486 54 R N 0.857 121.327 120.500 -0.050 0.000 2.795 54 R HA 0.690 5.030 4.340 -0.000 0.000 0.275 54 R C -1.486 174.831 176.300 0.028 0.000 0.981 54 R CA -0.881 55.220 56.100 0.001 0.000 0.917 54 R CB 2.436 32.738 30.300 0.004 0.000 1.202 54 R HN 0.585 nan 8.270 nan 0.000 0.469 55 V N 3.942 123.893 119.914 0.062 0.000 2.357 55 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 55 V C 0.092 176.272 176.094 0.143 0.000 1.018 55 V CA -0.536 61.823 62.300 0.099 0.000 0.841 55 V CB 1.415 33.288 31.823 0.085 0.000 0.991 55 V HN 0.543 nan 8.190 nan 0.000 0.437 56 I N 4.689 125.384 120.570 0.208 0.000 2.428 56 I HA 0.311 4.481 4.170 -0.000 0.000 0.279 56 I C 0.190 176.585 176.117 0.464 0.000 1.040 56 I CA -0.418 61.071 61.300 0.314 0.000 1.171 56 I CB 1.104 39.233 38.000 0.215 0.000 1.312 56 I HN 0.485 nan 8.210 nan 0.000 0.470 57 N N 5.757 124.667 118.700 0.349 0.000 2.416 57 N HA -0.060 4.680 4.740 -0.000 0.000 0.265 57 N C 1.492 177.148 175.510 0.244 0.000 1.195 57 N CA 0.200 53.376 53.050 0.210 0.000 0.943 57 N CB 0.513 39.038 38.487 0.064 0.000 1.115 57 N HN 0.517 nan 8.380 nan 0.000 0.481 58 H N 3.411 122.457 119.070 -0.039 0.000 2.456 58 H HA -0.060 4.496 4.556 -0.000 0.000 0.296 58 H C 0.370 175.643 175.328 -0.091 0.000 1.079 58 H CA 1.138 56.909 56.048 -0.462 0.000 1.322 58 H CB 0.235 29.250 29.762 -1.245 0.000 1.388 58 H HN 0.487 nan 8.280 nan 0.000 0.538 59 K N 0.817 120.853 120.400 -0.607 0.000 2.442 59 K HA 0.081 4.401 4.320 -0.000 0.000 0.198 59 K C 1.676 178.186 176.600 -0.151 0.000 1.042 59 K CA 0.466 56.533 56.287 -0.367 0.000 0.958 59 K CB 0.219 32.483 32.500 -0.394 0.000 0.766 59 K HN 0.328 nan 8.250 nan 0.000 0.474 60 L N 0.281 121.435 121.223 -0.114 0.000 2.629 60 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 60 L C -0.302 176.284 176.870 -0.473 0.000 1.151 60 L CA -0.192 54.489 54.840 -0.265 0.000 0.924 60 L CB -0.142 41.725 42.059 -0.320 0.000 1.137 60 L HN 0.034 nan 8.230 nan 0.000 0.457 61 Y N -0.682 119.636 120.300 0.030 0.000 2.485 61 Y HA 0.280 4.830 4.550 -0.000 0.000 0.345 61 Y C 1.167 177.097 175.900 0.050 0.000 0.998 61 Y CA -1.006 57.141 58.100 0.077 0.000 1.059 61 Y CB 1.442 40.007 38.460 0.175 0.000 1.234 61 Y HN -0.168 nan 8.280 nan 0.000 0.461 62 K N 1.080 121.590 120.400 0.183 0.000 2.148 62 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 62 K C -0.201 176.471 176.600 0.119 0.000 1.050 62 K CA 1.310 57.664 56.287 0.111 0.000 0.942 62 K CB -0.113 32.440 32.500 0.088 0.000 0.724 62 K HN 0.762 nan 8.250 nan 0.000 0.446 63 N N -1.684 117.114 118.700 0.163 0.000 2.972 63 N HA 0.187 4.927 4.740 -0.000 0.000 0.262 63 N C -0.059 175.551 175.510 0.168 0.000 1.478 63 N CA -0.924 52.207 53.050 0.134 0.000 0.841 63 N CB 0.751 39.300 38.487 0.104 0.000 1.512 63 N HN -0.321 nan 8.380 nan 0.000 0.548 64 R N -0.642 119.939 120.500 0.136 0.000 2.092 64 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 64 R C 1.362 177.756 176.300 0.156 0.000 1.119 64 R CA 1.181 57.379 56.100 0.164 0.000 0.970 64 R CB -0.541 29.831 30.300 0.119 0.000 0.864 64 R HN 0.404 nan 8.270 nan 0.000 0.440 65 V N 1.373 121.360 119.914 0.121 0.000 2.343 65 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 65 V C 2.022 178.163 176.094 0.078 0.000 1.051 65 V CA 1.795 64.156 62.300 0.102 0.000 1.036 65 V CB -0.344 31.538 31.823 0.099 0.000 0.654 65 V HN 0.362 nan 8.190 nan 0.000 0.451 66 E N -0.664 119.600 120.200 0.106 0.000 2.047 66 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 66 E C 2.088 178.624 176.600 -0.106 0.000 0.987 66 E CA 1.556 58.018 56.400 0.104 0.000 0.799 66 E CB -0.258 29.589 29.700 0.245 0.000 0.752 66 E HN 0.627 nan 8.360 nan 0.000 0.449 67 F N 2.890 122.647 119.950 -0.323 0.000 2.095 67 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 67 F C 1.625 177.174 175.800 -0.419 0.000 1.104 67 F CA 1.796 59.383 58.000 -0.689 0.000 1.232 67 F CB -0.224 38.595 39.000 -0.302 0.000 0.987 67 F HN -0.124 nan 8.300 nan 0.000 0.475 68 D N -0.131 120.019 120.400 -0.417 0.000 2.144 68 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 68 D C 2.470 178.623 176.300 -0.246 0.000 0.984 68 D CA 1.578 55.267 54.000 -0.519 0.000 0.834 68 D CB -0.511 40.141 40.800 -0.247 0.000 0.955 68 D HN 0.303 nan 8.370 nan 0.000 0.465 69 S N 0.378 116.019 115.700 -0.099 0.000 2.383 69 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 69 S C 2.117 176.690 174.600 -0.045 0.000 1.026 69 S CA 0.936 59.144 58.200 0.015 0.000 0.981 69 S CB -0.194 63.035 63.200 0.047 0.000 0.818 69 S HN 0.375 nan 8.310 nan 0.000 0.472 70 A N 1.672 124.381 122.820 -0.186 0.000 1.908 70 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 70 A C 2.061 179.539 177.584 -0.176 0.000 1.181 70 A CA 1.265 53.205 52.037 -0.162 0.000 0.627 70 A CB -0.763 18.081 19.000 -0.261 0.000 0.818 70 A HN 0.474 nan 8.150 nan 0.000 0.445 71 I N -0.463 119.889 120.570 -0.364 0.000 2.127 71 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 71 I C 2.325 178.427 176.117 -0.025 0.000 1.075 71 I CA 1.966 63.086 61.300 -0.301 0.000 1.334 71 I CB -0.459 37.181 38.000 -0.601 0.000 1.040 71 I HN 0.339 nan 8.210 nan 0.000 0.405 72 D N 0.839 121.334 120.400 0.158 0.000 2.123 72 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 72 D C 2.261 178.683 176.300 0.204 0.000 0.992 72 D CA 1.055 55.258 54.000 0.338 0.000 0.833 72 D CB -0.058 40.990 40.800 0.412 0.000 0.954 72 D HN 0.192 nan 8.370 nan 0.000 0.455 73 L N -0.125 121.172 121.223 0.123 0.000 2.012 73 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 73 L C 2.283 179.225 176.870 0.120 0.000 1.073 73 L CA 1.139 56.041 54.840 0.104 0.000 0.748 73 L CB -0.376 41.728 42.059 0.076 0.000 0.891 73 L HN 0.067 nan 8.230 nan 0.000 0.431 74 V N -0.180 119.798 119.914 0.107 0.000 2.343 74 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 74 V C 2.503 178.722 176.094 0.207 0.000 1.051 74 V CA 1.174 63.567 62.300 0.156 0.000 1.036 74 V CB -0.385 31.483 31.823 0.075 0.000 0.654 74 V HN 0.309 nan 8.190 nan 0.000 0.451 75 L N -0.237 121.068 121.223 0.136 0.000 2.042 75 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 75 L C 2.554 179.574 176.870 0.249 0.000 1.076 75 L CA 1.732 56.662 54.840 0.150 0.000 0.749 75 L CB -1.206 40.914 42.059 0.102 0.000 0.893 75 L HN 0.334 nan 8.230 nan 0.000 0.432 76 E N -0.304 120.034 120.200 0.230 0.000 2.072 76 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 76 E C 2.122 178.795 176.600 0.121 0.000 0.985 76 E CA 0.860 57.359 56.400 0.166 0.000 0.801 76 E CB -0.092 29.678 29.700 0.115 0.000 0.750 76 E HN 0.549 nan 8.360 nan 0.000 0.452 77 E N -0.438 119.837 120.200 0.124 0.000 2.097 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 77 E C 1.121 177.666 176.600 -0.091 0.000 1.000 77 E CA 1.042 57.452 56.400 0.017 0.000 0.804 77 E CB -0.157 29.576 29.700 0.056 0.000 0.740 77 E HN 0.177 nan 8.360 nan 0.000 0.454 78 F N 0.691 120.656 119.950 0.025 0.000 2.645 78 F HA 0.087 4.614 4.527 0.000 0.000 0.300 78 F C 0.411 176.228 175.800 0.028 0.000 1.115 78 F CA 0.072 58.081 58.000 0.016 0.000 1.355 78 F CB 0.042 39.042 39.000 -0.000 0.000 1.026 78 F HN -0.200 nan 8.300 nan 0.000 0.536 79 S N 0.861 116.654 115.700 0.155 0.000 3.244 79 S HA -0.238 4.232 4.470 -0.000 0.000 0.291 79 S C 0.033 174.728 174.600 0.159 0.000 0.833 79 S CA -0.265 58.014 58.200 0.132 0.000 1.348 79 S CB -2.007 61.233 63.200 0.066 0.000 0.910 79 S HN 0.163 nan 8.310 nan 0.000 0.461 80 I N 2.381 123.081 120.570 0.216 0.000 2.474 80 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 80 I C 1.373 177.664 176.117 0.290 0.000 1.048 80 I CA -0.368 61.047 61.300 0.192 0.000 1.383 80 I CB 0.841 38.894 38.000 0.087 0.000 1.412 80 I HN 0.468 nan 8.210 nan 0.000 0.531 81 D N 5.160 125.678 120.400 0.197 0.000 2.323 81 D HA 0.244 4.884 4.640 -0.000 0.000 0.218 81 D C 0.502 176.966 176.300 0.273 0.000 0.973 81 D CA 1.117 55.242 54.000 0.208 0.000 0.890 81 D CB 1.139 42.000 40.800 0.102 0.000 1.011 81 D HN 0.341 nan 8.370 nan 0.000 0.499 82 I N 0.986 121.647 120.570 0.151 0.000 2.647 82 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 82 I C -0.916 175.165 176.117 -0.060 0.000 1.078 82 I CA -0.863 60.493 61.300 0.093 0.000 1.048 82 I CB 3.300 41.329 38.000 0.049 0.000 1.239 82 I HN -0.384 nan 8.210 nan 0.000 0.421 83 V N 4.382 124.229 119.914 -0.111 0.000 2.417 83 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 83 V C -0.532 175.501 176.094 -0.102 0.000 1.024 83 V CA -0.507 61.660 62.300 -0.223 0.000 0.861 83 V CB 1.624 33.200 31.823 -0.411 0.000 0.985 83 V HN 0.786 nan 8.190 nan 0.000 0.436 84 C N 5.997 125.230 119.300 -0.111 0.000 2.351 84 C HA 0.573 5.033 4.460 -0.000 0.000 0.326 84 C C 0.140 175.151 174.990 0.036 0.000 1.272 84 C CA -0.899 58.121 59.018 0.003 0.000 1.650 84 C CB 0.561 28.192 27.740 -0.183 0.000 2.257 84 C HN 0.713 nan 8.230 nan 0.000 0.505 85 L N 3.581 124.900 121.223 0.159 0.000 2.259 85 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 85 L C 0.510 177.544 176.870 0.273 0.000 1.051 85 L CA 0.085 55.010 54.840 0.142 0.000 0.824 85 L CB 0.489 42.632 42.059 0.140 0.000 1.206 85 L HN 0.834 nan 8.230 nan 0.000 0.429 86 A N 2.724 125.696 122.820 0.253 0.000 2.802 86 A HA 0.597 4.917 4.320 -0.000 0.000 0.344 86 A C 0.933 178.644 177.584 0.213 0.000 1.215 86 A CA 0.116 52.336 52.037 0.305 0.000 0.821 86 A CB 0.408 19.558 19.000 0.250 0.000 1.099 86 A HN 0.989 nan 8.150 nan 0.000 0.479 87 G N 0.232 109.144 108.800 0.186 0.000 2.143 87 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 87 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 87 G C -0.041 174.962 174.900 0.172 0.000 0.991 87 G CA 0.220 45.406 45.100 0.143 0.000 0.689 87 G HN 1.048 nan 8.290 nan 0.000 0.522 88 F N 1.003 120.977 119.950 0.040 0.000 2.504 88 F HA 0.608 5.135 4.527 -0.000 0.000 0.369 88 F C 1.236 177.041 175.800 0.009 0.000 1.082 88 F CA -0.827 57.186 58.000 0.023 0.000 1.216 88 F CB 0.701 39.713 39.000 0.021 0.000 1.108 88 F HN 0.028 nan 8.300 nan 0.000 0.554 89 M N 5.366 124.647 119.600 -0.531 0.000 2.356 89 M HA 0.208 4.688 4.480 -0.000 0.000 0.262 89 M C -0.203 175.771 176.300 -0.543 0.000 1.097 89 M CA 0.249 55.310 55.300 -0.398 0.000 0.991 89 M CB -0.445 31.990 32.600 -0.275 0.000 1.450 89 M HN 0.280 nan 8.290 nan 0.000 0.495 90 R N 0.732 120.680 120.500 -0.920 0.000 2.338 90 R HA 0.509 4.849 4.340 -0.000 0.000 0.317 90 R C -0.382 175.792 176.300 -0.209 0.000 0.968 90 R CA -0.594 55.136 56.100 -0.616 0.000 0.849 90 R CB 0.911 30.794 30.300 -0.695 0.000 1.128 90 R HN 0.203 nan 8.270 nan 0.000 0.448 91 I N 4.283 124.791 120.570 -0.103 0.000 2.533 91 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 91 I C 0.500 176.664 176.117 0.078 0.000 1.109 91 I CA 0.149 61.461 61.300 0.019 0.000 1.412 91 I CB 0.365 38.370 38.000 0.009 0.000 1.396 91 I HN 0.224 nan 8.210 nan 0.000 0.543 92 L N 6.245 127.548 121.223 0.133 0.000 2.334 92 L HA 0.301 4.641 4.340 -0.000 0.000 0.277 92 L C 0.715 177.673 176.870 0.147 0.000 1.075 92 L CA -0.483 54.435 54.840 0.130 0.000 0.804 92 L CB 1.313 43.457 42.059 0.143 0.000 1.174 92 L HN 0.697 nan 8.230 nan 0.000 0.438 93 S N 1.237 117.023 115.700 0.144 0.000 2.584 93 S HA 0.118 4.588 4.470 -0.000 0.000 0.270 93 S C 1.318 176.028 174.600 0.184 0.000 1.346 93 S CA -0.222 58.066 58.200 0.148 0.000 1.018 93 S CB 1.226 64.507 63.200 0.136 0.000 0.899 93 S HN 0.808 nan 8.310 nan 0.000 0.542 94 G N 1.912 110.795 108.800 0.137 0.000 2.553 94 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 94 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 94 G C -0.982 173.999 174.900 0.136 0.000 1.195 94 G CA 1.141 46.315 45.100 0.122 0.000 0.779 94 G HN 0.681 nan 8.290 nan 0.000 0.577 95 P HA -0.105 nan 4.420 nan 0.000 0.216 95 P C 1.590 178.988 177.300 0.163 0.000 1.150 95 P CA 0.769 63.938 63.100 0.116 0.000 0.837 95 P CB -0.137 31.627 31.700 0.107 0.000 0.786 96 F N 0.075 120.089 119.950 0.106 0.000 2.102 96 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 96 F C 2.041 177.988 175.800 0.245 0.000 1.105 96 F CA 1.362 59.473 58.000 0.184 0.000 1.239 96 F CB -0.772 38.316 39.000 0.146 0.000 0.991 96 F HN -0.316 nan 8.300 nan 0.000 0.474 97 V N 0.325 120.466 119.914 0.379 0.000 2.343 97 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 97 V C 2.289 178.458 176.094 0.126 0.000 1.051 97 V CA 2.279 64.741 62.300 0.270 0.000 1.036 97 V CB -0.833 31.135 31.823 0.242 0.000 0.654 97 V HN 0.407 nan 8.190 nan 0.000 0.451 98 Q N -0.307 119.537 119.800 0.074 0.000 2.084 98 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 98 Q C 2.400 178.347 176.000 -0.087 0.000 0.978 98 Q CA 1.911 57.715 55.803 0.001 0.000 0.844 98 Q CB -0.228 28.510 28.738 0.000 0.000 0.898 98 Q HN 0.599 nan 8.270 nan 0.000 0.426 99 K N -0.157 120.151 120.400 -0.154 0.000 2.097 99 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 99 K C 0.811 177.059 176.600 -0.587 0.000 1.049 99 K CA 1.185 57.239 56.287 -0.387 0.000 0.933 99 K CB 0.004 32.218 32.500 -0.477 0.000 0.717 99 K HN 0.228 nan 8.250 nan 0.000 0.442 100 W N 1.658 122.792 121.300 -0.276 0.000 3.388 100 W HA 0.192 4.852 4.660 0.000 0.000 0.324 100 W C -0.059 176.404 176.519 -0.093 0.000 1.250 100 W CA -0.896 56.316 57.345 -0.222 0.000 1.809 100 W CB -0.298 28.962 29.460 -0.333 0.000 1.083 100 W HN 0.056 nan 8.180 nan 0.000 0.685 101 N N 0.810 119.522 118.700 0.019 0.000 2.411 101 N HA 0.227 4.967 4.740 -0.000 0.000 0.261 101 N C 1.247 176.725 175.510 -0.053 0.000 1.248 101 N CA 2.066 55.117 53.050 0.001 0.000 0.885 101 N CB 0.571 39.030 38.487 -0.047 0.000 1.062 101 N HN 0.277 nan 8.380 nan 0.000 0.471 102 G N 3.058 111.795 108.800 -0.105 0.000 2.176 102 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 102 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 102 G C 0.566 175.535 174.900 0.114 0.000 0.979 102 G CA 0.414 45.346 45.100 -0.280 0.000 0.641 102 G HN 0.614 nan 8.290 nan 0.000 0.530 103 K N -1.097 119.451 120.400 0.247 0.000 2.517 103 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 103 K C 0.390 177.177 176.600 0.312 0.000 1.166 103 K CA -0.029 56.439 56.287 0.302 0.000 1.030 103 K CB 0.966 33.648 32.500 0.303 0.000 0.974 103 K HN 0.506 nan 8.250 nan 0.000 0.585 104 M N 2.330 122.125 119.600 0.326 0.000 2.197 104 M HA 0.392 4.872 4.480 -0.000 0.000 0.301 104 M C -1.625 174.772 176.300 0.162 0.000 0.987 104 M CA -0.648 54.773 55.300 0.201 0.000 0.921 104 M CB 1.093 33.809 32.600 0.194 0.000 1.569 104 M HN -0.112 nan 8.290 nan 0.000 0.431 105 L N 3.017 124.274 121.223 0.057 0.000 2.334 105 L HA 0.684 5.024 4.340 -0.000 0.000 0.273 105 L C -0.736 176.102 176.870 -0.054 0.000 1.013 105 L CA -1.020 53.791 54.840 -0.047 0.000 0.816 105 L CB 1.727 43.795 42.059 0.014 0.000 1.278 105 L HN 0.682 nan 8.230 nan 0.000 0.431 106 N N 1.168 119.651 118.700 -0.361 0.000 2.240 106 N HA 0.534 5.274 4.740 -0.000 0.000 0.302 106 N C -1.433 173.692 175.510 -0.642 0.000 1.106 106 N CA -0.559 52.241 53.050 -0.417 0.000 0.778 106 N CB 2.163 40.383 38.487 -0.445 0.000 1.431 106 N HN 0.591 nan 8.380 nan 0.000 0.479 107 I N 2.198 122.372 120.570 -0.660 0.000 2.321 107 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 107 I C -1.020 175.019 176.117 -0.131 0.000 0.998 107 I CA -0.287 60.652 61.300 -0.602 0.000 1.227 107 I CB 0.316 37.814 38.000 -0.836 0.000 1.368 107 I HN 0.684 nan 8.210 nan 0.000 0.466 108 H N 8.427 127.437 119.070 -0.099 0.000 2.529 108 H HA 0.580 5.136 4.556 0.000 0.000 0.348 108 H C -2.447 172.856 175.328 -0.043 0.000 1.079 108 H CA -2.271 53.767 56.048 -0.017 0.000 1.198 108 H CB 2.046 31.851 29.762 0.071 0.000 1.521 108 H HN 0.354 nan 8.280 nan 0.000 0.514 109 P HA 0.097 nan 4.420 nan 0.000 0.220 109 P C -1.069 175.992 177.300 -0.400 0.000 1.778 109 P CA 0.034 62.894 63.100 -0.400 0.000 0.912 109 P CB -0.282 31.160 31.700 -0.429 0.000 1.861 110 S N -0.203 115.396 115.700 -0.167 0.000 2.656 110 S HA 0.447 4.917 4.470 -0.000 0.000 0.273 110 S C -0.783 173.912 174.600 0.158 0.000 1.168 110 S CA -0.916 57.343 58.200 0.098 0.000 0.817 110 S CB 0.841 64.208 63.200 0.279 0.000 1.146 110 S HN -0.015 nan 8.310 nan 0.000 0.475 111 L N 2.295 123.597 121.223 0.131 0.000 2.401 111 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 111 L C -0.213 176.667 176.870 0.016 0.000 1.151 111 L CA -0.464 54.416 54.840 0.066 0.000 0.942 111 L CB -0.270 41.813 42.059 0.040 0.000 1.283 111 L HN 0.538 nan 8.230 nan 0.000 0.442 112 L N 5.498 126.739 121.223 0.028 0.000 2.514 112 L HA 0.026 4.366 4.340 -0.000 0.000 0.280 112 L C -0.913 175.911 176.870 -0.076 0.000 1.223 112 L CA -0.866 53.938 54.840 -0.060 0.000 0.864 112 L CB 0.382 42.368 42.059 -0.121 0.000 1.118 112 L HN 0.420 nan 8.230 nan 0.000 0.494 113 P HA 0.054 nan 4.420 nan 0.000 0.257 113 P C 0.069 177.256 177.300 -0.188 0.000 1.281 113 P CA -0.041 62.975 63.100 -0.140 0.000 0.826 113 P CB 0.444 32.074 31.700 -0.116 0.000 1.237 114 S N 0.943 116.482 115.700 -0.267 0.000 2.564 114 S HA 0.255 4.725 4.470 -0.000 0.000 0.278 114 S C 0.001 174.389 174.600 -0.354 0.000 1.333 114 S CA 0.005 57.866 58.200 -0.566 0.000 1.048 114 S CB -0.591 62.031 63.200 -0.963 0.000 0.900 114 S HN 0.141 nan 8.310 nan 0.000 0.505 115 F N -0.234 119.729 119.950 0.022 0.000 2.985 115 F HA -0.180 4.347 4.527 -0.000 0.000 0.303 115 F C 0.518 176.390 175.800 0.121 0.000 0.976 115 F CA -0.158 57.873 58.000 0.053 0.000 1.013 115 F CB -2.249 36.776 39.000 0.042 0.000 1.060 115 F HN 0.470 nan 8.300 nan 0.000 0.780 116 K N 0.611 121.075 120.400 0.108 0.000 2.276 116 K HA 0.520 4.840 4.320 -0.000 0.000 0.259 116 K C 1.002 177.659 176.600 0.095 0.000 1.001 116 K CA 0.418 56.682 56.287 -0.039 0.000 0.927 116 K CB 0.521 32.953 32.500 -0.114 0.000 0.969 116 K HN 0.738 nan 8.250 nan 0.000 0.490 117 G N -0.135 108.722 108.800 0.096 0.000 2.612 117 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 117 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 117 G C 0.399 175.407 174.900 0.180 0.000 1.274 117 G CA -0.202 44.968 45.100 0.116 0.000 0.849 117 G HN 0.568 nan 8.290 nan 0.000 0.595 118 S N -0.651 115.096 115.700 0.079 0.000 2.481 118 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 118 S C 1.222 175.812 174.600 -0.017 0.000 0.996 118 S CA 1.410 59.629 58.200 0.032 0.000 0.942 118 S CB -0.141 63.060 63.200 0.003 0.000 0.768 118 S HN 1.671 nan 8.310 nan 0.000 0.520 119 N N 1.131 119.825 118.700 -0.010 0.000 2.538 119 N HA 0.456 5.196 4.740 -0.000 0.000 0.291 119 N C 0.853 176.315 175.510 -0.081 0.000 1.323 119 N CA 0.184 53.210 53.050 -0.040 0.000 0.934 119 N CB 0.267 38.742 38.487 -0.020 0.000 1.255 119 N HN 0.290 nan 8.380 nan 0.000 0.509 120 A N 0.670 123.401 122.820 -0.149 0.000 1.940 120 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 120 A C 1.752 179.147 177.584 -0.314 0.000 1.176 120 A CA 1.175 53.103 52.037 -0.181 0.000 0.631 120 A CB -0.749 18.102 19.000 -0.247 0.000 0.814 120 A HN 0.475 nan 8.150 nan 0.000 0.446 121 H N -0.748 118.225 119.070 -0.162 0.000 2.326 121 H HA -0.114 4.442 4.556 0.000 0.000 0.301 121 H C 2.074 177.278 175.328 -0.205 0.000 1.081 121 H CA 1.603 57.542 56.048 -0.182 0.000 1.334 121 H CB -0.524 29.164 29.762 -0.123 0.000 1.385 121 H HN 0.789 nan 8.280 nan 0.000 0.504 122 E N 1.147 121.326 120.200 -0.035 0.000 2.097 122 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 122 E C 1.993 178.503 176.600 -0.150 0.000 1.000 122 E CA 1.324 57.681 56.400 -0.071 0.000 0.804 122 E CB 0.120 29.794 29.700 -0.043 0.000 0.740 122 E HN 0.549 nan 8.360 nan 0.000 0.454 123 Q N -0.083 119.583 119.800 -0.224 0.000 2.084 123 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 123 Q C 2.265 177.856 176.000 -0.682 0.000 0.978 123 Q CA 1.359 56.964 55.803 -0.331 0.000 0.844 123 Q CB -0.192 28.405 28.738 -0.235 0.000 0.898 123 Q HN 0.359 nan 8.270 nan 0.000 0.426 124 A N 1.083 123.303 122.820 -0.999 0.000 1.883 124 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 124 A C 2.103 179.469 177.584 -0.362 0.000 1.186 124 A CA 1.256 52.706 52.037 -0.978 0.000 0.624 124 A CB -0.743 17.911 19.000 -0.576 0.000 0.822 124 A HN 0.284 nan 8.150 nan 0.000 0.444 125 L N -0.949 120.135 121.223 -0.231 0.000 2.056 125 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 125 L C 2.672 179.489 176.870 -0.089 0.000 1.078 125 L CA 1.790 56.561 54.840 -0.116 0.000 0.749 125 L CB -0.543 41.466 42.059 -0.083 0.000 0.901 125 L HN 0.627 nan 8.230 nan 0.000 0.433 126 E N -0.092 120.046 120.200 -0.103 0.000 2.085 126 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 126 E C 1.944 178.529 176.600 -0.026 0.000 0.994 126 E CA 1.875 58.242 56.400 -0.056 0.000 0.801 126 E CB 0.076 29.745 29.700 -0.052 0.000 0.743 126 E HN 0.354 nan 8.360 nan 0.000 0.453 127 T N -0.920 113.616 114.554 -0.029 0.000 2.904 127 T HA 0.026 4.376 4.350 -0.000 0.000 0.267 127 T C 1.172 175.905 174.700 0.055 0.000 1.059 127 T CA 1.141 63.276 62.100 0.059 0.000 1.137 127 T CB -0.142 68.850 68.868 0.206 0.000 0.879 127 T HN 0.513 nan 8.240 nan 0.000 0.467 128 G N 1.629 110.441 108.800 0.020 0.000 2.142 128 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.225 128 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.225 128 G C 0.243 175.172 174.900 0.049 0.000 1.015 128 G CA -0.026 45.089 45.100 0.024 0.000 0.716 128 G HN 0.915 nan 8.290 nan 0.000 0.508 129 V N -1.375 118.588 119.914 0.082 0.000 2.843 129 V HA 0.703 4.823 4.120 -0.000 0.000 0.305 129 V C 1.453 177.585 176.094 0.063 0.000 1.065 129 V CA 1.171 63.535 62.300 0.108 0.000 1.116 129 V CB 1.191 33.142 31.823 0.214 0.000 0.968 129 V HN 1.077 nan 8.190 nan 0.000 0.487 130 T N 0.099 114.686 114.554 0.056 0.000 3.040 130 T HA 0.310 4.660 4.350 -0.000 0.000 0.250 130 T C 0.316 175.042 174.700 0.043 0.000 1.058 130 T CA 0.171 62.293 62.100 0.037 0.000 0.988 130 T CB 0.072 68.956 68.868 0.027 0.000 0.993 130 T HN 0.648 nan 8.240 nan 0.000 0.519 131 V N 1.178 121.130 119.914 0.063 0.000 2.525 131 V HA 0.653 4.773 4.120 -0.000 0.000 0.299 131 V C -0.030 176.128 176.094 0.107 0.000 1.034 131 V CA -0.591 61.748 62.300 0.066 0.000 0.863 131 V CB 1.655 33.508 31.823 0.050 0.000 0.999 131 V HN 0.465 nan 8.190 nan 0.000 0.423 132 T N 2.663 117.280 114.554 0.105 0.000 2.572 132 T HA 0.972 5.322 4.350 -0.000 0.000 0.244 132 T C 0.032 174.794 174.700 0.104 0.000 0.860 132 T CA 0.249 62.438 62.100 0.149 0.000 1.125 132 T CB 1.767 70.734 68.868 0.165 0.000 1.491 132 T HN 1.331 nan 8.240 nan 0.000 0.532 133 G N -0.579 108.284 108.800 0.105 0.000 2.367 133 G HA2 0.421 4.381 3.960 -0.000 0.000 0.272 133 G HA3 0.421 4.381 3.960 -0.000 0.000 0.272 133 G C -0.922 174.012 174.900 0.057 0.000 1.271 133 G CA 0.058 45.200 45.100 0.071 0.000 0.893 133 G HN 1.567 nan 8.290 nan 0.000 0.485 134 C N -1.963 117.361 119.300 0.040 0.000 3.080 134 C HA 0.986 5.446 4.460 -0.000 0.000 0.307 134 C C -0.250 174.764 174.990 0.041 0.000 1.311 134 C CA -0.619 58.412 59.018 0.021 0.000 1.533 134 C CB 1.241 28.975 27.740 -0.011 0.000 1.970 134 C HN 1.085 nan 8.230 nan 0.000 0.467 135 T N 1.334 115.919 114.554 0.052 0.000 2.971 135 T HA 0.562 4.912 4.350 -0.000 0.000 0.304 135 T C -0.789 173.930 174.700 0.031 0.000 1.038 135 T CA -0.309 61.836 62.100 0.074 0.000 1.007 135 T CB 1.573 70.519 68.868 0.131 0.000 1.055 135 T HN 0.751 nan 8.240 nan 0.000 0.451 136 V N 4.867 124.768 119.914 -0.021 0.000 2.407 136 V HA 0.560 4.680 4.120 -0.000 0.000 0.278 136 V C -0.196 175.874 176.094 -0.040 0.000 1.037 136 V CA -0.634 61.582 62.300 -0.139 0.000 0.900 136 V CB 0.449 32.185 31.823 -0.145 0.000 0.983 136 V HN 1.070 nan 8.190 nan 0.000 0.459 137 H N 2.172 121.161 119.070 -0.136 0.000 2.895 137 H HA 0.699 5.254 4.556 -0.000 0.000 0.373 137 H C -1.103 174.171 175.328 -0.090 0.000 1.174 137 H CA -1.102 54.896 56.048 -0.083 0.000 1.144 137 H CB 0.929 30.686 29.762 -0.007 0.000 1.793 137 H HN 0.319 nan 8.280 nan 0.000 0.551 138 F N 1.185 121.191 119.950 0.093 0.000 2.553 138 F HA 0.210 4.737 4.527 0.000 0.000 0.356 138 F C 0.356 176.247 175.800 0.152 0.000 1.142 138 F CA -0.174 57.867 58.000 0.069 0.000 1.322 138 F CB 0.680 39.730 39.000 0.084 0.000 1.126 138 F HN 0.343 nan 8.300 nan 0.000 0.599 139 V N 3.627 123.722 119.914 0.303 0.000 2.432 139 V HA 0.572 4.692 4.120 -0.000 0.000 0.271 139 V C 0.365 176.611 176.094 0.252 0.000 1.046 139 V CA -0.525 61.935 62.300 0.267 0.000 0.945 139 V CB 0.504 32.447 31.823 0.200 0.000 0.992 139 V HN 0.897 nan 8.190 nan 0.000 0.471 140 A N 3.440 126.395 122.820 0.225 0.000 2.309 140 A HA 0.596 4.915 4.320 -0.000 0.000 0.317 140 A C 1.006 178.670 177.584 0.134 0.000 1.134 140 A CA -0.480 51.647 52.037 0.151 0.000 0.866 140 A CB 0.953 20.020 19.000 0.112 0.000 1.329 140 A HN 0.815 nan 8.150 nan 0.000 0.477 141 E N 0.033 120.296 120.200 0.104 0.000 2.058 141 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 141 E C -0.181 176.465 176.600 0.076 0.000 0.997 141 E CA 0.934 57.392 56.400 0.096 0.000 0.801 141 E CB 0.027 29.773 29.700 0.076 0.000 0.746 141 E HN 0.700 nan 8.360 nan 0.000 0.450 142 D N 0.709 121.142 120.400 0.054 0.000 2.417 142 D HA 0.001 4.640 4.640 -0.000 0.000 0.250 142 D C -0.637 175.677 176.300 0.023 0.000 1.166 142 D CA -0.079 53.938 54.000 0.029 0.000 0.881 142 D CB 1.044 41.849 40.800 0.009 0.000 1.164 142 D HN -0.149 nan 8.370 nan 0.000 0.467 143 V N 4.544 124.466 119.914 0.013 0.000 2.599 143 V HA -0.110 4.010 4.120 -0.000 0.000 0.300 143 V C 0.666 176.716 176.094 -0.074 0.000 1.034 143 V CA 0.193 62.497 62.300 0.006 0.000 1.115 143 V CB 0.643 32.469 31.823 0.004 0.000 0.934 143 V HN 0.715 nan 8.190 nan 0.000 0.485 144 D N 3.109 123.444 120.400 -0.109 0.000 2.837 144 D HA -0.224 4.416 4.640 -0.000 0.000 0.230 144 D C 0.751 176.793 176.300 -0.431 0.000 1.152 144 D CA 1.344 55.105 54.000 -0.398 0.000 0.736 144 D CB -0.823 39.694 40.800 -0.471 0.000 1.084 144 D HN 0.881 nan 8.370 nan 0.000 0.429 145 A N -0.764 121.898 122.820 -0.262 0.000 2.585 145 A HA 0.556 4.876 4.320 -0.000 0.000 0.266 145 A C 1.261 178.797 177.584 -0.079 0.000 1.178 145 A CA 0.541 52.479 52.037 -0.165 0.000 0.966 145 A CB 0.648 19.599 19.000 -0.082 0.000 1.170 145 A HN 0.293 nan 8.150 nan 0.000 0.558 146 G N -0.650 108.136 108.800 -0.023 0.000 2.621 146 G HA2 0.425 4.385 3.960 -0.000 0.000 0.271 146 G HA3 0.425 4.385 3.960 -0.000 0.000 0.271 146 G C -0.225 174.779 174.900 0.173 0.000 1.236 146 G CA -0.351 44.846 45.100 0.163 0.000 0.958 146 G HN 0.198 nan 8.290 nan 0.000 0.512 147 Q N -0.450 119.505 119.800 0.259 0.000 2.311 147 Q HA 0.131 4.471 4.340 -0.000 0.000 0.272 147 Q C 0.260 176.434 176.000 0.290 0.000 1.012 147 Q CA 0.252 56.208 55.803 0.256 0.000 0.891 147 Q CB 1.519 30.423 28.738 0.277 0.000 1.201 147 Q HN 0.356 nan 8.270 nan 0.000 0.391 148 I N 3.798 124.484 120.570 0.194 0.000 2.471 148 I HA -0.045 4.125 4.170 -0.000 0.000 0.286 148 I C 1.352 177.573 176.117 0.172 0.000 1.079 148 I CA 0.136 61.533 61.300 0.161 0.000 1.398 148 I CB 0.475 38.538 38.000 0.104 0.000 1.403 148 I HN 0.587 nan 8.210 nan 0.000 0.530 149 I N 6.059 126.690 120.570 0.101 0.000 2.522 149 I HA 0.120 4.290 4.170 -0.000 0.000 0.240 149 I C 0.371 176.588 176.117 0.166 0.000 1.078 149 I CA 0.691 62.042 61.300 0.085 0.000 1.422 149 I CB 0.143 38.058 38.000 -0.142 0.000 1.188 149 I HN 0.343 nan 8.210 nan 0.000 0.442 150 L N -0.097 121.189 121.223 0.104 0.000 2.376 150 L HA 0.514 4.854 4.340 -0.000 0.000 0.258 150 L C -1.239 175.680 176.870 0.081 0.000 1.013 150 L CA -0.624 54.289 54.840 0.121 0.000 0.822 150 L CB 2.330 44.460 42.059 0.118 0.000 1.388 150 L HN 0.126 nan 8.230 nan 0.000 0.413 151 Q N 0.882 120.728 119.800 0.076 0.000 2.416 151 Q HA 0.506 4.846 4.340 -0.000 0.000 0.281 151 Q C -1.631 174.400 176.000 0.052 0.000 1.067 151 Q CA -0.805 55.033 55.803 0.058 0.000 0.809 151 Q CB 3.581 32.350 28.738 0.053 0.000 1.418 151 Q HN 0.475 nan 8.270 nan 0.000 0.411 152 E N 0.666 120.893 120.200 0.044 0.000 2.263 152 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 152 E C -1.582 175.039 176.600 0.036 0.000 0.884 152 E CA -0.535 55.888 56.400 0.039 0.000 0.766 152 E CB 1.680 31.403 29.700 0.038 0.000 1.196 152 E HN 0.704 nan 8.360 nan 0.000 0.416 153 A N 2.945 125.785 122.820 0.034 0.000 2.388 153 A HA 0.543 4.863 4.320 -0.000 0.000 0.257 153 A C -0.677 176.925 177.584 0.031 0.000 1.095 153 A CA -0.324 51.734 52.037 0.035 0.000 0.791 153 A CB 0.854 19.872 19.000 0.030 0.000 1.029 153 A HN 0.354 nan 8.150 nan 0.000 0.489 154 V N 4.657 124.592 119.914 0.035 0.000 2.623 154 V HA 0.412 4.532 4.120 -0.000 0.000 0.304 154 V C -2.397 173.713 176.094 0.027 0.000 1.054 154 V CA -1.404 60.911 62.300 0.025 0.000 0.882 154 V CB 2.158 33.995 31.823 0.024 0.000 1.002 154 V HN 0.882 nan 8.190 nan 0.000 0.424 155 P HA 0.194 nan 4.420 nan 0.000 0.271 155 P C -0.663 176.642 177.300 0.008 0.000 1.218 155 P CA 0.034 63.143 63.100 0.015 0.000 0.780 155 P CB 1.101 32.806 31.700 0.008 0.000 0.901 156 V N 4.190 124.111 119.914 0.012 0.000 2.407 156 V HA 0.206 4.325 4.120 -0.000 0.000 0.278 156 V C 0.825 176.916 176.094 -0.006 0.000 1.037 156 V CA -0.440 61.860 62.300 -0.001 0.000 0.900 156 V CB 0.770 32.596 31.823 0.006 0.000 0.983 156 V HN 0.429 nan 8.190 nan 0.000 0.459 157 K N 4.578 124.969 120.400 -0.016 0.000 2.172 157 K HA 0.467 4.787 4.320 -0.000 0.000 0.276 157 K C -0.035 176.555 176.600 -0.016 0.000 1.013 157 K CA -0.697 55.581 56.287 -0.015 0.000 0.913 157 K CB 1.359 33.847 32.500 -0.019 0.000 1.055 157 K HN 0.543 nan 8.250 nan 0.000 0.461 158 R N 0.519 121.012 120.500 -0.011 0.000 2.504 158 R HA -0.069 4.271 4.340 -0.000 0.000 0.291 158 R C 1.013 177.304 176.300 -0.016 0.000 0.974 158 R CA 1.223 57.316 56.100 -0.011 0.000 1.077 158 R CB -0.136 30.160 30.300 -0.008 0.000 0.926 158 R HN 1.067 nan 8.270 nan 0.000 0.407 159 G N 2.229 111.018 108.800 -0.018 0.000 2.176 159 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 159 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 159 G C -0.161 174.722 174.900 -0.028 0.000 0.979 159 G CA -0.079 45.008 45.100 -0.021 0.000 0.641 159 G HN 0.633 nan 8.290 nan 0.000 0.530 160 D N 1.730 122.109 120.400 -0.034 0.000 2.506 160 D HA 0.420 5.059 4.640 -0.000 0.000 0.234 160 D C 1.442 177.712 176.300 -0.051 0.000 1.143 160 D CA 1.401 55.372 54.000 -0.047 0.000 0.871 160 D CB 0.918 41.685 40.800 -0.056 0.000 1.190 160 D HN 0.551 nan 8.370 nan 0.000 0.459 161 T N -1.787 112.732 114.554 -0.058 0.000 2.897 161 T HA 0.293 4.643 4.350 -0.000 0.000 0.278 161 T C 1.595 176.245 174.700 -0.084 0.000 0.981 161 T CA -0.925 61.140 62.100 -0.058 0.000 0.973 161 T CB 0.784 69.623 68.868 -0.049 0.000 1.092 161 T HN 0.039 nan 8.240 nan 0.000 0.543 162 V N 1.246 121.117 119.914 -0.073 0.000 2.282 162 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 162 V C 3.120 179.126 176.094 -0.146 0.000 1.057 162 V CA 2.516 64.762 62.300 -0.090 0.000 1.032 162 V CB -1.672 30.132 31.823 -0.032 0.000 0.645 162 V HN 1.070 nan 8.190 nan 0.000 0.447 163 A N 0.716 123.478 122.820 -0.097 0.000 1.883 163 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 163 A C 2.519 180.031 177.584 -0.120 0.000 1.186 163 A CA 2.906 54.887 52.037 -0.094 0.000 0.624 163 A CB -1.104 17.862 19.000 -0.056 0.000 0.822 163 A HN 0.662 nan 8.150 nan 0.000 0.444 164 T N -2.084 112.404 114.554 -0.109 0.000 2.857 164 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 164 T C 1.772 176.385 174.700 -0.146 0.000 1.048 164 T CA 1.401 63.440 62.100 -0.102 0.000 1.139 164 T CB -0.440 68.384 68.868 -0.072 0.000 0.874 164 T HN 0.222 nan 8.240 nan 0.000 0.455 165 L N 1.507 122.609 121.223 -0.201 0.000 2.056 165 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 165 L C 2.754 179.356 176.870 -0.447 0.000 1.078 165 L CA 1.861 56.543 54.840 -0.264 0.000 0.749 165 L CB -1.209 40.701 42.059 -0.249 0.000 0.901 165 L HN 0.364 nan 8.230 nan 0.000 0.433 166 S N -0.778 114.537 115.700 -0.643 0.000 2.359 166 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 166 S C 1.928 176.380 174.600 -0.246 0.000 1.035 166 S CA 1.501 59.317 58.200 -0.641 0.000 1.018 166 S CB -0.322 62.659 63.200 -0.365 0.000 0.876 166 S HN 0.567 nan 8.310 nan 0.000 0.448 167 E N 0.841 120.937 120.200 -0.173 0.000 2.106 167 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 167 E C 2.249 178.789 176.600 -0.100 0.000 0.984 167 E CA 0.733 57.072 56.400 -0.101 0.000 0.806 167 E CB -0.408 29.251 29.700 -0.068 0.000 0.750 167 E HN 0.555 nan 8.360 nan 0.000 0.458 168 R N 0.651 121.086 120.500 -0.108 0.000 2.075 168 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 168 R C 2.262 178.517 176.300 -0.075 0.000 1.126 168 R CA 1.025 57.078 56.100 -0.078 0.000 0.963 168 R CB 0.008 30.268 30.300 -0.067 0.000 0.858 168 R HN -0.008 nan 8.270 nan 0.000 0.435 169 V N 1.337 121.203 119.914 -0.079 0.000 2.427 169 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 169 V C 2.066 178.107 176.094 -0.089 0.000 1.051 169 V CA 1.728 64.010 62.300 -0.030 0.000 1.048 169 V CB -0.362 31.520 31.823 0.098 0.000 0.666 169 V HN 0.345 nan 8.190 nan 0.000 0.456 170 K N -0.001 120.312 120.400 -0.145 0.000 2.147 170 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 170 K C 2.044 178.285 176.600 -0.600 0.000 1.049 170 K CA 1.228 57.317 56.287 -0.330 0.000 0.936 170 K CB -0.295 32.050 32.500 -0.258 0.000 0.722 170 K HN 0.389 nan 8.250 nan 0.000 0.446 171 L N 0.278 121.318 121.223 -0.305 0.000 2.131 171 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 171 L C 2.546 179.355 176.870 -0.101 0.000 1.092 171 L CA 1.119 55.855 54.840 -0.174 0.000 0.759 171 L CB -0.608 41.420 42.059 -0.052 0.000 0.903 171 L HN 0.213 nan 8.230 nan 0.000 0.435 172 A N -0.169 122.599 122.820 -0.087 0.000 1.898 172 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 172 A C 2.136 179.716 177.584 -0.007 0.000 1.183 172 A CA 1.022 53.045 52.037 -0.023 0.000 0.622 172 A CB -0.320 18.675 19.000 -0.008 0.000 0.824 172 A HN 0.383 nan 8.150 nan 0.000 0.444 173 E N -0.473 119.690 120.200 -0.062 0.000 2.114 173 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 173 E C 1.612 178.312 176.600 0.168 0.000 1.008 173 E CA 1.714 58.118 56.400 0.006 0.000 0.810 173 E CB -0.392 29.280 29.700 -0.047 0.000 0.739 173 E HN 0.860 nan 8.360 nan 0.000 0.456 174 H N -0.364 118.763 119.070 0.094 0.000 2.546 174 H HA 0.028 4.584 4.556 -0.000 0.000 0.277 174 H C 1.772 177.146 175.328 0.076 0.000 1.004 174 H CA 0.341 56.443 56.048 0.089 0.000 1.231 174 H CB 0.307 30.103 29.762 0.057 0.000 1.382 174 H HN 0.032 nan 8.280 nan 0.000 0.580 175 K N 0.664 121.171 120.400 0.178 0.000 2.108 175 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 175 K C 2.150 178.825 176.600 0.124 0.000 1.036 175 K CA 0.859 57.219 56.287 0.122 0.000 0.965 175 K CB 0.225 32.776 32.500 0.086 0.000 0.804 175 K HN 0.261 nan 8.250 nan 0.000 0.454 176 I N -1.523 119.123 120.570 0.127 0.000 2.617 176 I HA -0.088 4.082 4.170 -0.000 0.000 0.256 176 I C 2.094 178.327 176.117 0.195 0.000 1.167 176 I CA 0.886 62.262 61.300 0.126 0.000 1.469 176 I CB -0.215 37.837 38.000 0.088 0.000 1.098 176 I HN -0.080 nan 8.210 nan 0.000 0.436 177 F N 3.124 123.091 119.950 0.029 0.000 2.084 177 F HA 0.131 4.658 4.527 -0.000 0.000 0.296 177 F C -0.436 175.358 175.800 -0.011 0.000 1.111 177 F CA 0.614 58.617 58.000 0.006 0.000 1.224 177 F CB -2.003 37.013 39.000 0.026 0.000 0.991 177 F HN 0.056 nan 8.300 nan 0.000 0.471 178 P HA -0.136 nan 4.420 nan 0.000 0.216 178 P C 1.590 178.898 177.300 0.012 0.000 1.150 178 P CA 2.345 65.433 63.100 -0.021 0.000 0.837 178 P CB -0.278 31.418 31.700 -0.007 0.000 0.786 179 A N -0.040 122.817 122.820 0.061 0.000 1.902 179 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 179 A C 2.309 179.911 177.584 0.030 0.000 1.181 179 A CA 2.058 54.125 52.037 0.051 0.000 0.623 179 A CB -1.546 17.501 19.000 0.079 0.000 0.818 179 A HN 0.202 nan 8.150 nan 0.000 0.443 180 A N -0.645 122.209 122.820 0.056 0.000 1.929 180 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 180 A C 2.092 179.652 177.584 -0.041 0.000 1.176 180 A CA 1.515 53.555 52.037 0.005 0.000 0.628 180 A CB -0.542 18.486 19.000 0.046 0.000 0.816 180 A HN 0.681 nan 8.150 nan 0.000 0.444 181 L N -0.431 120.779 121.223 -0.021 0.000 2.017 181 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 181 L C 2.329 179.155 176.870 -0.072 0.000 1.073 181 L CA 2.205 56.998 54.840 -0.079 0.000 0.745 181 L CB -0.696 41.266 42.059 -0.162 0.000 0.894 181 L HN 0.332 nan 8.230 nan 0.000 0.432 182 Q N -0.239 119.526 119.800 -0.059 0.000 2.096 182 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 182 Q C 2.401 178.363 176.000 -0.064 0.000 0.982 182 Q CA 2.059 57.833 55.803 -0.049 0.000 0.850 182 Q CB -0.592 28.128 28.738 -0.029 0.000 0.901 182 Q HN 0.567 nan 8.270 nan 0.000 0.422 183 L N -0.328 120.839 121.223 -0.093 0.000 2.046 183 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 183 L C 2.417 179.188 176.870 -0.165 0.000 1.077 183 L CA 0.893 55.630 54.840 -0.173 0.000 0.747 183 L CB -0.449 41.435 42.059 -0.291 0.000 0.896 183 L HN 0.041 nan 8.230 nan 0.000 0.432 184 V N -0.355 119.485 119.914 -0.123 0.000 2.379 184 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 184 V C 2.663 178.746 176.094 -0.019 0.000 1.044 184 V CA 1.543 63.812 62.300 -0.050 0.000 1.036 184 V CB -0.665 31.144 31.823 -0.024 0.000 0.664 184 V HN 0.445 nan 8.190 nan 0.000 0.453 185 A N 0.848 123.650 122.820 -0.031 0.000 1.933 185 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 185 A C 2.442 180.015 177.584 -0.018 0.000 1.175 185 A CA 2.086 54.112 52.037 -0.018 0.000 0.628 185 A CB -0.627 18.356 19.000 -0.029 0.000 0.814 185 A HN 0.677 nan 8.150 nan 0.000 0.444 186 S N -1.887 113.795 115.700 -0.031 0.000 2.561 186 S HA 0.333 4.803 4.470 -0.000 0.000 0.225 186 S C 1.504 176.090 174.600 -0.023 0.000 0.977 186 S CA 1.111 59.296 58.200 -0.024 0.000 0.926 186 S CB -0.408 62.776 63.200 -0.026 0.000 0.769 186 S HN 1.925 nan 8.310 nan 0.000 0.533 187 G N 0.486 109.268 108.800 -0.030 0.000 2.162 187 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 187 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 187 G C 0.743 175.614 174.900 -0.047 0.000 0.976 187 G CA 0.668 45.752 45.100 -0.027 0.000 0.655 187 G HN 0.525 nan 8.290 nan 0.000 0.533 188 T N -0.765 113.740 114.554 -0.083 0.000 2.821 188 T HA 0.202 4.552 4.350 -0.000 0.000 0.267 188 T C 1.048 175.595 174.700 -0.254 0.000 1.046 188 T CA 1.505 63.536 62.100 -0.115 0.000 1.139 188 T CB 0.261 69.053 68.868 -0.127 0.000 0.871 188 T HN 0.411 nan 8.240 nan 0.000 0.454 189 V N 1.589 121.310 119.914 -0.323 0.000 2.487 189 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 189 V C -0.686 175.365 176.094 -0.072 0.000 1.028 189 V CA -0.829 61.228 62.300 -0.403 0.000 0.860 189 V CB 1.920 33.336 31.823 -0.677 0.000 0.991 189 V HN 0.258 nan 8.190 nan 0.000 0.427 190 Q N 2.956 122.754 119.800 -0.004 0.000 2.451 190 Q HA 0.556 4.896 4.340 -0.000 0.000 0.281 190 Q C -1.195 174.771 176.000 -0.056 0.000 1.099 190 Q CA -0.871 54.948 55.803 0.027 0.000 0.806 190 Q CB 3.187 31.912 28.738 -0.023 0.000 1.419 190 Q HN 0.549 nan 8.270 nan 0.000 0.427 191 L N 2.222 123.236 121.223 -0.348 0.000 2.312 191 L HA 0.355 4.695 4.340 -0.000 0.000 0.287 191 L C 0.273 177.013 176.870 -0.217 0.000 1.091 191 L CA -0.000 54.557 54.840 -0.470 0.000 0.846 191 L CB 0.002 41.549 42.059 -0.853 0.000 1.219 191 L HN 0.784 nan 8.230 nan 0.000 0.439 192 G N 2.802 111.537 108.800 -0.109 0.000 2.594 192 G HA2 0.038 3.998 3.960 -0.000 0.000 0.243 192 G HA3 0.038 3.998 3.960 -0.000 0.000 0.243 192 G C 0.651 175.511 174.900 -0.066 0.000 1.229 192 G CA -0.335 44.729 45.100 -0.060 0.000 0.843 192 G HN 0.811 nan 8.290 nan 0.000 0.578 193 E N 0.740 120.910 120.200 -0.050 0.000 2.114 193 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 193 E C 1.995 178.572 176.600 -0.037 0.000 1.008 193 E CA 1.595 57.967 56.400 -0.046 0.000 0.810 193 E CB -0.009 29.670 29.700 -0.034 0.000 0.739 193 E HN 0.680 nan 8.360 nan 0.000 0.456 194 N N 0.143 118.828 118.700 -0.025 0.000 2.626 194 N HA -0.061 4.679 4.740 -0.000 0.000 0.193 194 N C 1.090 176.590 175.510 -0.018 0.000 1.213 194 N CA 1.097 54.137 53.050 -0.016 0.000 0.914 194 N CB -0.057 38.428 38.487 -0.004 0.000 0.994 194 N HN 0.256 nan 8.380 nan 0.000 0.447 195 G N -1.096 107.683 108.800 -0.035 0.000 2.184 195 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 195 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 195 G C -0.040 174.845 174.900 -0.025 0.000 0.975 195 G CA 0.510 45.586 45.100 -0.040 0.000 0.642 195 G HN 0.439 nan 8.290 nan 0.000 0.536 196 K N -0.074 120.321 120.400 -0.007 0.000 2.095 196 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 196 K C 0.403 177.029 176.600 0.042 0.000 0.977 196 K CA -1.080 55.224 56.287 0.030 0.000 0.900 196 K CB 1.978 34.502 32.500 0.041 0.000 1.060 196 K HN 0.238 nan 8.250 nan 0.000 0.449 197 I N 0.634 121.271 120.570 0.112 0.000 2.692 197 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 197 I C -0.443 175.792 176.117 0.195 0.000 1.159 197 I CA 0.255 61.663 61.300 0.180 0.000 1.423 197 I CB 0.489 38.666 38.000 0.296 0.000 1.380 197 I HN 0.463 nan 8.210 nan 0.000 0.580 198 C N 7.845 127.251 119.300 0.178 0.000 2.482 198 C HA 0.544 5.004 4.460 -0.000 0.000 0.317 198 C C -1.261 173.855 174.990 0.211 0.000 1.197 198 C CA -0.609 58.522 59.018 0.188 0.000 1.432 198 C CB 0.180 27.973 27.740 0.089 0.000 2.062 198 C HN 0.808 nan 8.230 nan 0.000 0.471 199 W N 5.380 126.711 121.300 0.053 0.000 2.391 199 W HA 0.614 5.274 4.660 -0.000 0.000 0.311 199 W C 0.029 176.571 176.519 0.037 0.000 1.087 199 W CA -0.387 56.988 57.345 0.051 0.000 1.209 199 W CB 1.285 30.772 29.460 0.045 0.000 1.273 199 W HN 0.567 nan 8.180 nan 0.000 0.482 200 V N 0.000 120.028 119.914 0.190 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.379 62.300 0.132 0.000 1.235 200 V CB 0.000 31.862 31.823 0.065 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556